2,5-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 381527
• 分子式: C12H14N6O2S
• 平均质量: 306.34356
• 单一同位素质量: 306.08989472
• SMILES: c12c(nc(nc2NCc2nc(no2)CSC)C)oc(n1)C
• Canonical SMILES: CSCc1noc(n1)CNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C12H14N6O2S/c1-6-14-11(10-12(15-6)19-7(2)16-10)13-4-9-17-8(5-21-3)18-20-9/h4-5H2,1-3H3,(H,13,14,15)
• InChIKey: DNABZCBKUYGKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 13.73531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5634937
• LogD (pH = 7.4): 1.5635002
• Log P: 1.5635004
• 摩尔折射率: 80.5727 cm^3
• 极化性: 29.437817 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.43
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5